Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 15 3926 3851 552 Max 58 58 16 3936 3871 562 Sum 4169 4117 1129 283165 277935 40017 bravais-lattice index = 14 lattice parameter (alat) = 13.3513 a.u. unit-cell volume = 2875.1873 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.351292 celldm(2)= 1.008535 celldm(3)= 1.406754 celldm(4)= 0.161001 celldm(5)= 0.320233 celldm(6)= 0.437728 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.441464 0.906781 0.000000 ) a(3) = ( 0.450489 0.032585 1.332275 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.486847 -0.326228 ) b(2) = ( 0.000000 1.102802 -0.026972 ) b(3) = ( 0.000000 0.000000 0.750596 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2501987), wk = 0.0333333 k( 3) = ( 0.0000000 0.2757005 -0.0067431), wk = 0.0333333 k( 4) = ( 0.0000000 0.2757005 0.2434556), wk = 0.0333333 k( 5) = ( 0.0000000 0.2757005 -0.2569418), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5514009 0.0134862), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5514009 0.2636849), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0973694 -0.0652455), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0973694 0.1849531), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0973694 -0.3154442), wk = 0.0333333 k( 11) = ( 0.2000000 0.1783310 -0.0719886), wk = 0.0333333 k( 12) = ( 0.2000000 0.1783310 0.1782100), wk = 0.0333333 k( 13) = ( 0.2000000 0.1783310 -0.3221873), wk = 0.0333333 k( 14) = ( 0.2000000 -0.6487703 -0.0517593), wk = 0.0333333 k( 15) = ( 0.2000000 -0.6487703 0.1984393), wk = 0.0333333 k( 16) = ( 0.2000000 -0.6487703 -0.3019580), wk = 0.0333333 k( 17) = ( 0.2000000 -0.3730699 -0.0585024), wk = 0.0333333 k( 18) = ( 0.2000000 -0.3730699 0.1916962), wk = 0.0333333 k( 19) = ( 0.2000000 -0.3730699 -0.3087011), wk = 0.0333333 k( 20) = ( 0.4000000 -0.1947388 -0.1304911), wk = 0.0333333 k( 21) = ( 0.4000000 -0.1947388 0.1197076), wk = 0.0333333 k( 22) = ( 0.4000000 -0.1947388 -0.3806898), wk = 0.0333333 k( 23) = ( 0.4000000 0.0809616 -0.1372342), wk = 0.0333333 k( 24) = ( 0.4000000 0.0809616 0.1129645), wk = 0.0333333 k( 25) = ( 0.4000000 0.0809616 -0.3874329), wk = 0.0333333 k( 26) = ( 0.4000000 -0.7461398 -0.1170049), wk = 0.0333333 k( 27) = ( 0.4000000 -0.7461398 0.1331938), wk = 0.0333333 k( 28) = ( 0.4000000 -0.7461398 -0.3672036), wk = 0.0333333 k( 29) = ( 0.4000000 -0.4704393 -0.1237480), wk = 0.0333333 k( 30) = ( 0.4000000 -0.4704393 0.1264507), wk = 0.0333333 k( 31) = ( 0.4000000 -0.4704393 -0.3739467), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 283165 G-vectors FFT dimensions: ( 80, 80, 108) Smooth grid: 277935 G-vectors FFT dimensions: ( 80, 80, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.20 Mb ( 972, 148) NL pseudopotentials 4.81 Mb ( 486, 648) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3932) G-vector shells 0.03 Mb ( 3932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.78 Mb ( 972, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.93 Mb ( 648, 2, 148) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.69341, renormalised to 124.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 180.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 73.5 secs total energy = -629.36128312 Ry Harris-Foulkes estimate = -634.38451062 Ry estimated scf accuracy < 6.25897374 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 5.1 total cpu time spent up to now is 144.2 secs total energy = -624.83178179 Ry Harris-Foulkes estimate = -638.49295309 Ry estimated scf accuracy < 44.90007765 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 201.2 secs total energy = -630.84086146 Ry Harris-Foulkes estimate = -633.90545851 Ry estimated scf accuracy < 26.13699043 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 246.7 secs total energy = -632.68242257 Ry Harris-Foulkes estimate = -632.98478669 Ry estimated scf accuracy < 1.59521738 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.2 total cpu time spent up to now is 287.1 secs total energy = -632.68077545 Ry Harris-Foulkes estimate = -632.79222142 Ry estimated scf accuracy < 0.69425347 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 1.8 total cpu time spent up to now is 325.6 secs total energy = -632.65557447 Ry Harris-Foulkes estimate = -632.72037984 Ry estimated scf accuracy < 0.49228404 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 362.8 secs total energy = -632.62332763 Ry Harris-Foulkes estimate = -632.67753749 Ry estimated scf accuracy < 0.33044102 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.9 total cpu time spent up to now is 404.3 secs total energy = -632.62813315 Ry Harris-Foulkes estimate = -632.65248983 Ry estimated scf accuracy < 0.09791779 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 7.1 total cpu time spent up to now is 466.1 secs total energy = -632.64858283 Ry Harris-Foulkes estimate = -632.65274384 Ry estimated scf accuracy < 0.04358545 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.2 total cpu time spent up to now is 503.6 secs total energy = -632.64941136 Ry Harris-Foulkes estimate = -632.65051009 Ry estimated scf accuracy < 0.01016357 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-06, avg # of iterations = 4.0 total cpu time spent up to now is 594.9 secs total energy = -632.64831239 Ry Harris-Foulkes estimate = -632.65124930 Ry estimated scf accuracy < 0.00861583 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-06, avg # of iterations = 1.5 total cpu time spent up to now is 632.9 secs total energy = -632.64922091 Ry Harris-Foulkes estimate = -632.64980621 Ry estimated scf accuracy < 0.00271412 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 4.5 total cpu time spent up to now is 684.7 secs total energy = -632.64984168 Ry Harris-Foulkes estimate = -632.65000661 Ry estimated scf accuracy < 0.00064395 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 2.9 total cpu time spent up to now is 724.9 secs total energy = -632.64984590 Ry Harris-Foulkes estimate = -632.64992454 Ry estimated scf accuracy < 0.00049491 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 3.0 total cpu time spent up to now is 806.9 secs total energy = -632.64989298 Ry Harris-Foulkes estimate = -632.64995529 Ry estimated scf accuracy < 0.00036194 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 847.0 secs total energy = -632.64992357 Ry Harris-Foulkes estimate = -632.64993214 Ry estimated scf accuracy < 0.00006184 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 3.8 total cpu time spent up to now is 890.7 secs total energy = -632.64993014 Ry Harris-Foulkes estimate = -632.64993541 Ry estimated scf accuracy < 0.00002730 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.5 total cpu time spent up to now is 933.4 secs total energy = -632.64993405 Ry Harris-Foulkes estimate = -632.64993543 Ry estimated scf accuracy < 0.00000753 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 981.0 secs total energy = -632.64993492 Ry Harris-Foulkes estimate = -632.64993637 Ry estimated scf accuracy < 0.00000777 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1018.2 secs total energy = -632.64993542 Ry Harris-Foulkes estimate = -632.64993574 Ry estimated scf accuracy < 0.00000139 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1069.3 secs total energy = -632.64993574 Ry Harris-Foulkes estimate = -632.64993586 Ry estimated scf accuracy < 0.00000053 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 3.2 total cpu time spent up to now is 1114.8 secs total energy = -632.64993583 Ry Harris-Foulkes estimate = -632.64993591 Ry estimated scf accuracy < 0.00000038 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1152.8 secs total energy = -632.64993588 Ry Harris-Foulkes estimate = -632.64993589 Ry estimated scf accuracy < 0.00000007 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1207.0 secs total energy = -632.64993589 Ry Harris-Foulkes estimate = -632.64993590 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1245.8 secs total energy = -632.64993588 Ry Harris-Foulkes estimate = -632.64993589 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1304.4 secs total energy = -632.64993587 Ry Harris-Foulkes estimate = -632.64993592 Ry estimated scf accuracy < 0.00000047 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1355.7 secs total energy = -632.64993589 Ry Harris-Foulkes estimate = -632.64993590 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1392.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34739 PWs) bands (ev): -13.7618 -13.7618 -13.5044 -13.5044 -13.4902 -13.4902 -13.3245 -13.3245 -13.2629 -13.2629 -13.2381 -13.2381 -13.1782 -13.1782 -13.0793 -13.0793 -9.5592 -9.5592 -9.4641 -9.4641 -9.4055 -9.4055 -9.3932 -9.3932 -9.2878 -9.2878 -9.2662 -9.2662 -2.7897 -2.7897 -2.6906 -2.6906 -2.6032 -2.6032 -2.4334 -2.4334 -2.3653 -2.3653 -2.3182 -2.3182 -2.1502 -2.1502 -1.6001 -1.6001 -1.5213 -1.5213 -1.3792 -1.3792 -1.3308 -1.3308 -1.2367 -1.2367 -1.1090 -1.1090 -0.8055 -0.8055 -0.7943 -0.7943 -0.6294 -0.6294 -0.5872 -0.5872 -0.4604 -0.4604 -0.3771 -0.3771 -0.3726 -0.3726 -0.0819 -0.0819 -0.0772 -0.0772 0.0339 0.0339 0.1061 0.1061 3.7332 3.7332 3.8745 3.8745 3.9541 3.9541 3.9698 3.9698 4.0244 4.0244 4.0739 4.0739 4.7675 4.7675 4.8153 4.8153 4.9348 4.9348 4.9641 4.9641 5.0173 5.0173 5.0260 5.0260 5.0861 5.0861 5.1679 5.1679 5.2233 5.2233 5.2865 5.2865 5.5938 5.5938 5.6347 5.6347 7.7493 7.7493 7.9437 7.9437 8.5405 8.5405 8.5845 8.5845 8.5848 8.5848 8.6316 8.6316 8.7870 8.7870 8.8137 8.8137 8.8900 8.8900 8.9048 8.9048 9.2011 9.2011 9.8320 9.8320 9.9987 9.9987 10.4191 10.4191 10.4725 10.4725 10.5646 10.5646 10.5904 10.5904 10.9819 10.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.9986 0.9986 0.9568 0.9568 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2502 ( 34723 PWs) bands (ev): -13.7292 -13.7292 -13.5923 -13.5923 -13.4505 -13.4505 -13.3139 -13.3139 -13.2798 -13.2798 -13.2242 -13.2242 -13.1640 -13.1640 -13.0853 -13.0853 -9.5372 -9.5372 -9.4904 -9.4904 -9.4008 -9.4008 -9.3937 -9.3937 -9.2932 -9.2932 -9.2606 -9.2606 -2.7839 -2.7839 -2.6963 -2.6963 -2.5839 -2.5839 -2.5115 -2.5115 -2.3958 -2.3958 -2.3483 -2.3483 -1.9665 -1.9665 -1.7152 -1.7152 -1.5074 -1.5074 -1.3997 -1.3997 -1.3474 -1.3474 -1.2609 -1.2609 -1.0389 -1.0389 -0.8277 -0.8277 -0.7536 -0.7536 -0.6213 -0.6213 -0.5354 -0.5354 -0.4520 -0.4520 -0.3904 -0.3904 -0.3126 -0.3126 -0.1359 -0.1359 -0.0919 -0.0919 0.0337 0.0337 0.0916 0.0916 3.7655 3.7655 3.8385 3.8385 3.9440 3.9440 3.9795 3.9795 4.0199 4.0199 4.0628 4.0628 4.7530 4.7530 4.8447 4.8447 4.9066 4.9066 4.9196 4.9196 5.0080 5.0080 5.0328 5.0328 5.0772 5.0772 5.1784 5.1784 5.2155 5.2155 5.3017 5.3017 5.5884 5.5884 5.6178 5.6178 7.7977 7.7977 7.9451 7.9451 8.5274 8.5274 8.5429 8.5429 8.6404 8.6404 8.6513 8.6513 8.7843 8.7843 8.8066 8.8066 8.8924 8.8924 8.9128 8.9128 9.3647 9.3647 9.7527 9.7527 10.0554 10.0554 10.2302 10.2302 10.4022 10.4022 10.6582 10.6582 10.7359 10.7359 10.8572 10.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9205 0.9205 0.8383 0.8383 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2757-0.0067 ( 34697 PWs) bands (ev): -13.7106 -13.7106 -13.5062 -13.5062 -13.4720 -13.4720 -13.3620 -13.3620 -13.2704 -13.2704 -13.2443 -13.2443 -13.1764 -13.1764 -13.1110 -13.1110 -9.5766 -9.5766 -9.5034 -9.5034 -9.3935 -9.3935 -9.3852 -9.3852 -9.2709 -9.2709 -9.2407 -9.2407 -2.6755 -2.6755 -2.6081 -2.6081 -2.5409 -2.5409 -2.4294 -2.4294 -2.3457 -2.3457 -2.2348 -2.2348 -2.1870 -2.1870 -1.7068 -1.7068 -1.4713 -1.4713 -1.3256 -1.3256 -1.2638 -1.2638 -1.1763 -1.1763 -1.0568 -1.0568 -0.9022 -0.9022 -0.7918 -0.7918 -0.7103 -0.7103 -0.6587 -0.6587 -0.5784 -0.5784 -0.4621 -0.4621 -0.3277 -0.3277 -0.2472 -0.2472 -0.1051 -0.1051 -0.0086 -0.0086 0.0456 0.0456 3.7455 3.7455 3.8481 3.8481 3.9330 3.9330 3.9611 3.9611 4.0061 4.0061 4.0985 4.0985 4.7534 4.7534 4.8693 4.8693 4.9148 4.9148 4.9676 4.9676 5.0352 5.0352 5.0725 5.0725 5.1175 5.1175 5.1401 5.1401 5.2318 5.2318 5.3123 5.3123 5.5244 5.5244 5.5879 5.5879 7.8393 7.8393 7.9625 7.9625 8.5571 8.5571 8.5863 8.5863 8.6121 8.6121 8.6492 8.6492 8.7495 8.7495 8.7918 8.7918 8.8835 8.8835 8.9255 8.9255 9.5908 9.5908 9.8766 9.8766 9.9944 9.9944 10.3557 10.3557 10.4812 10.4812 10.6813 10.6813 10.7963 10.7963 10.9146 10.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9984 0.9984 0.9894 0.9894 0.8584 0.8584 0.0038 0.0038 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2757 0.2435 ( 34715 PWs) bands (ev): -13.6822 -13.6822 -13.5523 -13.5523 -13.4746 -13.4746 -13.3502 -13.3502 -13.2891 -13.2891 -13.2317 -13.2317 -13.1572 -13.1572 -13.1155 -13.1155 -9.5728 -9.5728 -9.5042 -9.5042 -9.3931 -9.3931 -9.3863 -9.3863 -9.2763 -9.2763 -9.2373 -9.2373 -2.6766 -2.6766 -2.6352 -2.6352 -2.5335 -2.5335 -2.4792 -2.4792 -2.3658 -2.3658 -2.2697 -2.2697 -2.0046 -2.0046 -1.7788 -1.7788 -1.5154 -1.5154 -1.3431 -1.3431 -1.2535 -1.2535 -1.1945 -1.1945 -1.0282 -1.0282 -0.8876 -0.8876 -0.7768 -0.7768 -0.6900 -0.6900 -0.6148 -0.6148 -0.5132 -0.5132 -0.4428 -0.4428 -0.3619 -0.3619 -0.2379 -0.2379 -0.1398 -0.1398 -0.0553 -0.0553 0.0494 0.0494 3.7624 3.7624 3.8145 3.8145 3.9299 3.9299 3.9626 3.9626 4.0203 4.0203 4.0835 4.0835 4.7898 4.7898 4.8289 4.8289 4.8798 4.8798 4.9304 4.9304 4.9994 4.9994 5.0879 5.0879 5.1239 5.1239 5.1558 5.1558 5.2355 5.2355 5.3411 5.3411 5.5370 5.5370 5.5717 5.5717 7.8348 7.8348 7.9785 7.9785 8.5448 8.5448 8.5787 8.5787 8.6330 8.6330 8.6731 8.6731 8.7538 8.7538 8.8134 8.8134 8.8927 8.8927 8.9213 8.9213 9.6488 9.6488 9.9739 9.9739 10.0610 10.0610 10.1713 10.1713 10.3784 10.3784 10.5872 10.5872 10.7130 10.7130 10.9837 10.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.9522 0.9522 0.5112 0.5112 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2757-0.2569 ( 34692 PWs) bands (ev): -13.6813 -13.6813 -13.5639 -13.5639 -13.4583 -13.4583 -13.3454 -13.3454 -13.2969 -13.2969 -13.2337 -13.2337 -13.1672 -13.1672 -13.1062 -13.1062 -9.5481 -9.5481 -9.5321 -9.5321 -9.3899 -9.3899 -9.3881 -9.3881 -9.2785 -9.2785 -9.2331 -9.2331 -2.6763 -2.6763 -2.6258 -2.6258 -2.5596 -2.5596 -2.4903 -2.4903 -2.3450 -2.3450 -2.2513 -2.2513 -2.0186 -2.0186 -1.7879 -1.7879 -1.4823 -1.4823 -1.3842 -1.3842 -1.2653 -1.2653 -1.1775 -1.1775 -1.0139 -1.0139 -0.8887 -0.8887 -0.7861 -0.7861 -0.6741 -0.6741 -0.5831 -0.5831 -0.5195 -0.5195 -0.4647 -0.4647 -0.3240 -0.3240 -0.2417 -0.2417 -0.1854 -0.1854 -0.0394 -0.0394 0.0342 0.0342 3.7668 3.7668 3.8154 3.8154 3.9286 3.9286 3.9654 3.9654 4.0166 4.0166 4.0749 4.0749 4.7409 4.7409 4.8735 4.8735 4.9239 4.9239 4.9503 4.9503 4.9943 4.9943 5.0864 5.0864 5.1121 5.1121 5.1472 5.1472 5.2018 5.2018 5.3675 5.3675 5.5302 5.5302 5.5580 5.5580 7.8459 7.8459 7.9634 7.9634 8.5694 8.5694 8.5897 8.5897 8.6182 8.6182 8.6412 8.6412 8.7395 8.7395 8.7994 8.7994 8.9106 8.9106 8.9271 8.9271 9.6852 9.6852 9.8420 9.8420 10.0604 10.0604 10.2676 10.2676 10.4893 10.4893 10.6523 10.6523 10.7923 10.7923 10.9786 10.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9979 0.9979 0.9835 0.9835 0.9160 0.9160 0.0079 0.0079 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5514 0.0135 ( 34726 PWs) bands (ev): -13.5982 -13.5982 -13.5822 -13.5822 -13.4396 -13.4396 -13.3964 -13.3964 -13.2763 -13.2763 -13.2508 -13.2508 -13.1690 -13.1690 -13.1542 -13.1542 -9.5872 -9.5872 -9.5396 -9.5396 -9.3835 -9.3835 -9.3770 -9.3770 -9.2545 -9.2545 -9.2229 -9.2229 -2.5514 -2.5514 -2.5195 -2.5195 -2.4492 -2.4492 -2.4482 -2.4482 -2.3050 -2.3050 -2.2825 -2.2825 -1.9745 -1.9745 -1.9412 -1.9412 -1.3226 -1.3226 -1.2836 -1.2836 -1.2178 -1.2178 -1.1749 -1.1749 -0.9734 -0.9734 -0.9602 -0.9602 -0.8501 -0.8501 -0.8247 -0.8247 -0.7567 -0.7567 -0.6126 -0.6126 -0.5135 -0.5135 -0.4527 -0.4527 -0.2977 -0.2977 -0.2438 -0.2438 -0.0092 -0.0092 0.0017 0.0017 3.7505 3.7505 3.8241 3.8241 3.9147 3.9147 3.9368 3.9368 4.0460 4.0460 4.0970 4.0970 4.7996 4.7996 4.8656 4.8656 4.9461 4.9461 4.9825 4.9825 4.9836 4.9836 5.0544 5.0544 5.1306 5.1306 5.1442 5.1442 5.3064 5.3064 5.3674 5.3674 5.4460 5.4460 5.5144 5.5144 7.9307 7.9307 7.9680 7.9680 8.5676 8.5676 8.5840 8.5840 8.6296 8.6296 8.6508 8.6508 8.6972 8.6972 8.7896 8.7896 8.9064 8.9064 8.9342 8.9342 9.8441 9.8441 10.0750 10.0750 10.1839 10.1839 10.2921 10.2921 10.4899 10.4899 10.5016 10.5016 10.8270 10.8270 10.8602 10.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9986 0.9986 0.9624 0.9624 0.8438 0.8438 0.1508 0.1508 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5514 0.2637 ( 34721 PWs) bands (ev): -13.5869 -13.5869 -13.5593 -13.5593 -13.4780 -13.4780 -13.3972 -13.3972 -13.3120 -13.3120 -13.2354 -13.2354 -13.1565 -13.1565 -13.1414 -13.1414 -9.5848 -9.5848 -9.5384 -9.5384 -9.3834 -9.3834 -9.3780 -9.3780 -9.2623 -9.2623 -9.2170 -9.2170 -2.6044 -2.6044 -2.5798 -2.5798 -2.5044 -2.5044 -2.3999 -2.3999 -2.2541 -2.2541 -2.1853 -2.1853 -1.9898 -1.9898 -1.9570 -1.9570 -1.3864 -1.3864 -1.3402 -1.3402 -1.2415 -1.2415 -1.1176 -1.1176 -0.9835 -0.9835 -0.9067 -0.9067 -0.8483 -0.8483 -0.7885 -0.7885 -0.6749 -0.6749 -0.5801 -0.5801 -0.5023 -0.5023 -0.4191 -0.4191 -0.3153 -0.3153 -0.2775 -0.2775 -0.0713 -0.0713 -0.0214 -0.0214 3.7443 3.7443 3.8034 3.8034 3.9183 3.9183 3.9451 3.9451 4.0476 4.0476 4.1062 4.1062 4.7865 4.7865 4.8320 4.8320 4.9220 4.9220 4.9749 4.9749 5.0075 5.0075 5.0479 5.0479 5.0844 5.0844 5.1947 5.1947 5.2699 5.2699 5.4055 5.4055 5.4754 5.4754 5.5018 5.5018 7.9089 7.9089 7.9692 7.9692 8.5802 8.5802 8.5994 8.5994 8.6238 8.6238 8.6524 8.6524 8.7127 8.7127 8.8107 8.8107 8.9101 8.9101 8.9342 8.9342 9.7902 9.7902 10.0879 10.0879 10.2032 10.2032 10.3132 10.3132 10.4022 10.4022 10.6110 10.6110 10.8383 10.8383 10.9667 10.9667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9958 0.9958 0.9752 0.9752 0.8272 0.8272 0.0538 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0974-0.0652 ( 34723 PWs) bands (ev): -13.7293 -13.7293 -13.5091 -13.5091 -13.4698 -13.4698 -13.3282 -13.3282 -13.2953 -13.2953 -13.2557 -13.2557 -13.1720 -13.1720 -13.0888 -13.0888 -9.5773 -9.5773 -9.5024 -9.5024 -9.3839 -9.3839 -9.3679 -9.3679 -9.2802 -9.2802 -9.2609 -9.2609 -2.7355 -2.7355 -2.6238 -2.6238 -2.5583 -2.5583 -2.4494 -2.4494 -2.3348 -2.3348 -2.2929 -2.2929 -2.1494 -2.1494 -1.6795 -1.6795 -1.5088 -1.5088 -1.3615 -1.3615 -1.2743 -1.2743 -1.2031 -1.2031 -1.0523 -1.0523 -0.8608 -0.8608 -0.7982 -0.7982 -0.7093 -0.7093 -0.5975 -0.5975 -0.4965 -0.4965 -0.4539 -0.4539 -0.3158 -0.3158 -0.1953 -0.1953 -0.1013 -0.1013 0.0009 0.0009 0.0685 0.0685 3.7405 3.7405 3.8549 3.8549 3.9292 3.9292 3.9938 3.9938 4.0195 4.0195 4.0646 4.0646 4.7428 4.7428 4.8732 4.8732 4.9166 4.9166 4.9761 4.9761 4.9988 4.9988 5.0131 5.0131 5.1210 5.1210 5.1560 5.1560 5.2625 5.2625 5.2830 5.2830 5.5577 5.5577 5.5895 5.5895 7.8105 7.8105 7.9688 7.9688 8.5560 8.5560 8.5853 8.5853 8.6133 8.6133 8.6379 8.6379 8.7142 8.7142 8.8194 8.8194 8.8511 8.8511 8.9349 8.9349 9.4870 9.4870 9.9131 9.9131 10.1028 10.1028 10.2264 10.2264 10.4344 10.4344 10.7506 10.7506 10.8055 10.8056 10.9293 10.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9985 0.9985 0.9884 0.9884 0.9330 0.9330 0.0487 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0974 0.1850 ( 34734 PWs) bands (ev): -13.7162 -13.7162 -13.5442 -13.5442 -13.4534 -13.4534 -13.3271 -13.3271 -13.3058 -13.3058 -13.2429 -13.2429 -13.1656 -13.1656 -13.0929 -13.0929 -9.5550 -9.5550 -9.5248 -9.5248 -9.3916 -9.3916 -9.3612 -9.3612 -9.2844 -9.2844 -9.2553 -9.2553 -2.7368 -2.7368 -2.6149 -2.6149 -2.5565 -2.5565 -2.4750 -2.4750 -2.3724 -2.3724 -2.2968 -2.2968 -2.0633 -2.0633 -1.7272 -1.7272 -1.4974 -1.4974 -1.3713 -1.3713 -1.2803 -1.2803 -1.2201 -1.2201 -1.0456 -1.0456 -0.8722 -0.8722 -0.7891 -0.7891 -0.6714 -0.6714 -0.5729 -0.5729 -0.5123 -0.5123 -0.4383 -0.4383 -0.3320 -0.3320 -0.1782 -0.1782 -0.0786 -0.0786 -0.0395 -0.0395 0.0708 0.0708 3.7894 3.7894 3.8064 3.8064 3.9056 3.9056 4.0079 4.0079 4.0251 4.0251 4.0635 4.0635 4.7207 4.7207 4.8250 4.8250 4.8981 4.8981 4.9783 4.9783 5.0298 5.0298 5.0562 5.0562 5.1233 5.1233 5.1432 5.1432 5.2460 5.2460 5.3123 5.3123 5.5436 5.5436 5.5888 5.5888 7.8325 7.8325 7.9650 7.9650 8.5518 8.5518 8.5860 8.5860 8.6177 8.6177 8.6365 8.6365 8.7494 8.7494 8.8059 8.8059 8.8436 8.8436 8.9239 8.9239 9.5713 9.5713 9.8927 9.8927 9.9527 9.9527 10.2386 10.2386 10.4054 10.4054 10.7219 10.7219 10.8057 10.8057 10.9874 10.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.9840 0.9840 0.9392 0.9392 0.0038 0.0038 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0974-0.3154 ( 34751 PWs) bands (ev): -13.6907 -13.6907 -13.5885 -13.5885 -13.4442 -13.4442 -13.3250 -13.3250 -13.3116 -13.3116 -13.2335 -13.2335 -13.1541 -13.1541 -13.1004 -13.1004 -9.5609 -9.5609 -9.5148 -9.5148 -9.3953 -9.3953 -9.3606 -9.3606 -9.2851 -9.2851 -9.2558 -9.2558 -2.7331 -2.7331 -2.6404 -2.6404 -2.5381 -2.5381 -2.5162 -2.5162 -2.3820 -2.3820 -2.2973 -2.2973 -1.9500 -1.9500 -1.8023 -1.8023 -1.4772 -1.4772 -1.3737 -1.3737 -1.2913 -1.2913 -1.2523 -1.2523 -1.0382 -1.0382 -0.8279 -0.8279 -0.7509 -0.7509 -0.6754 -0.6754 -0.6091 -0.6091 -0.4748 -0.4748 -0.4033 -0.4033 -0.3301 -0.3301 -0.2286 -0.2286 -0.1142 -0.1142 -0.0328 -0.0328 0.0732 0.0732 3.7489 3.7489 3.8401 3.8401 3.9405 3.9405 3.9821 3.9821 4.0194 4.0194 4.0623 4.0623 4.7480 4.7480 4.8203 4.8203 4.8778 4.8778 4.9472 4.9472 5.0487 5.0487 5.0680 5.0680 5.1126 5.1126 5.1575 5.1575 5.2514 5.2514 5.2861 5.2861 5.5353 5.5353 5.5765 5.5765 7.8380 7.8380 7.9676 7.9676 8.5370 8.5370 8.5737 8.5737 8.6430 8.6430 8.6629 8.6629 8.7535 8.7535 8.7992 8.7992 8.8569 8.8569 8.9119 8.9119 9.6205 9.6205 9.9385 9.9385 10.0402 10.0402 10.1376 10.1376 10.4515 10.4515 10.6193 10.6193 10.7461 10.7461 10.8834 10.8834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9055 0.9055 0.6890 0.6890 0.0028 0.0028 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1783-0.0720 ( 34736 PWs) bands (ev): -13.7167 -13.7167 -13.5260 -13.5260 -13.4693 -13.4693 -13.3337 -13.3337 -13.2699 -13.2699 -13.2428 -13.2428 -13.2064 -13.2064 -13.0834 -13.0834 -9.5753 -9.5753 -9.5118 -9.5118 -9.3960 -9.3960 -9.3774 -9.3774 -9.2753 -9.2753 -9.2395 -9.2395 -2.7375 -2.7375 -2.6743 -2.6743 -2.5565 -2.5565 -2.4244 -2.4244 -2.3385 -2.3385 -2.2785 -2.2785 -2.1966 -2.1966 -1.7161 -1.7161 -1.4738 -1.4738 -1.3632 -1.3632 -1.2634 -1.2634 -1.1694 -1.1694 -1.0264 -1.0264 -0.9027 -0.9027 -0.8210 -0.8210 -0.6866 -0.6866 -0.5883 -0.5883 -0.5135 -0.5135 -0.3670 -0.3670 -0.3002 -0.3002 -0.1933 -0.1933 -0.0841 -0.0841 0.0223 0.0223 0.0647 0.0647 3.7625 3.7625 3.8279 3.8279 3.9619 3.9619 3.9872 3.9872 4.0194 4.0194 4.1100 4.1100 4.7328 4.7328 4.8536 4.8536 4.8789 4.8789 4.9403 4.9403 4.9631 4.9631 5.0017 5.0017 5.0755 5.0755 5.1421 5.1421 5.2512 5.2512 5.3552 5.3552 5.5403 5.5403 5.5999 5.5999 7.8262 7.8262 7.9827 7.9827 8.5552 8.5552 8.5838 8.5838 8.6034 8.6034 8.6365 8.6365 8.6797 8.6797 8.7672 8.7672 8.8419 8.8419 8.9017 8.9017 9.5901 9.5901 9.7602 9.7602 9.8144 9.8144 10.3163 10.3163 10.3801 10.3801 10.5251 10.5251 10.7088 10.7088 10.7595 10.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9987 0.9987 0.9944 0.9944 0.9393 0.9393 0.3928 0.3928 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1783 0.1782 ( 34751 PWs) bands (ev): -13.7041 -13.7041 -13.5403 -13.5403 -13.4789 -13.4789 -13.3284 -13.3284 -13.2808 -13.2808 -13.2453 -13.2453 -13.1786 -13.1786 -13.0915 -13.0915 -9.5700 -9.5700 -9.5167 -9.5167 -9.3995 -9.3995 -9.3741 -9.3741 -9.2714 -9.2714 -9.2434 -9.2434 -2.7405 -2.7405 -2.6725 -2.6725 -2.5403 -2.5403 -2.4553 -2.4553 -2.3749 -2.3749 -2.3078 -2.3078 -2.0813 -2.0813 -1.7484 -1.7484 -1.4990 -1.4990 -1.3545 -1.3545 -1.2838 -1.2838 -1.1648 -1.1648 -1.0136 -1.0136 -0.9013 -0.9013 -0.7533 -0.7533 -0.7227 -0.7227 -0.5990 -0.5990 -0.5257 -0.5257 -0.3807 -0.3807 -0.3124 -0.3124 -0.1668 -0.1668 -0.0644 -0.0644 0.0052 0.0052 0.0812 0.0812 3.7533 3.7533 3.8279 3.8279 3.9277 3.9277 4.0137 4.0137 4.0363 4.0363 4.0883 4.0883 4.7586 4.7586 4.8549 4.8549 4.8828 4.8828 4.9250 4.9250 4.9409 4.9409 4.9887 4.9887 5.0515 5.0515 5.1864 5.1864 5.2679 5.2679 5.3424 5.3424 5.5413 5.5413 5.5978 5.5978 7.8056 7.8056 7.9976 7.9976 8.5358 8.5358 8.5637 8.5637 8.6205 8.6205 8.6575 8.6575 8.6908 8.6908 8.7835 8.7835 8.8433 8.8433 8.9089 8.9089 9.6259 9.6259 9.7561 9.7561 9.8539 9.8539 10.1772 10.1772 10.3964 10.3964 10.5129 10.5129 10.6079 10.6079 10.6615 10.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9803 0.9803 0.7675 0.7675 0.2224 0.2224 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1783-0.3222 ( 34739 PWs) bands (ev): -13.6794 -13.6794 -13.5871 -13.5871 -13.4647 -13.4647 -13.3136 -13.3136 -13.2918 -13.2918 -13.2439 -13.2439 -13.1809 -13.1809 -13.0863 -13.0863 -9.5488 -9.5488 -9.5365 -9.5365 -9.4025 -9.4025 -9.3712 -9.3712 -9.2807 -9.2807 -9.2353 -9.2353 -2.7361 -2.7361 -2.6947 -2.6947 -2.5699 -2.5699 -2.4806 -2.4806 -2.3514 -2.3514 -2.3066 -2.3066 -1.9863 -1.9863 -1.8201 -1.8201 -1.4949 -1.4949 -1.3680 -1.3680 -1.2663 -1.2663 -1.1784 -1.1784 -0.9800 -0.9800 -0.8962 -0.8962 -0.7819 -0.7819 -0.6823 -0.6823 -0.5571 -0.5571 -0.4909 -0.4909 -0.3712 -0.3712 -0.3237 -0.3237 -0.1942 -0.1942 -0.1211 -0.1211 0.0259 0.0259 0.0512 0.0512 3.7611 3.7611 3.8366 3.8366 3.9415 3.9415 4.0020 4.0020 4.0341 4.0341 4.0752 4.0752 4.7465 4.7465 4.8247 4.8247 4.9044 4.9044 4.9364 4.9364 4.9572 4.9572 5.0040 5.0040 5.0498 5.0498 5.1347 5.1347 5.2424 5.2424 5.3974 5.3974 5.5398 5.5398 5.5582 5.5582 7.8205 7.8205 7.9914 7.9914 8.5413 8.5413 8.5718 8.5718 8.6391 8.6391 8.6498 8.6498 8.7134 8.7134 8.7608 8.7608 8.8293 8.8293 8.9076 8.9076 9.6601 9.6601 9.7516 9.7516 9.8740 9.8740 10.1724 10.1724 10.3795 10.3795 10.5646 10.5646 10.6009 10.6009 10.6981 10.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.9273 0.9273 0.8530 0.8530 0.0515 0.0515 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6488-0.0518 ( 34768 PWs) bands (ev): -13.6197 -13.6197 -13.5607 -13.5607 -13.4446 -13.4446 -13.3873 -13.3873 -13.2785 -13.2785 -13.2493 -13.2493 -13.2103 -13.2103 -13.1135 -13.1135 -9.5861 -9.5861 -9.5517 -9.5517 -9.3820 -9.3820 -9.3677 -9.3677 -9.2618 -9.2618 -9.2189 -9.2189 -2.6218 -2.6218 -2.5645 -2.5645 -2.5011 -2.5011 -2.3774 -2.3774 -2.3085 -2.3085 -2.2510 -2.2510 -2.1101 -2.1101 -1.8863 -1.8863 -1.3768 -1.3768 -1.3020 -1.3020 -1.2210 -1.2210 -1.1293 -1.1293 -1.0174 -1.0174 -0.9172 -0.9172 -0.8373 -0.8373 -0.7615 -0.7615 -0.6848 -0.6848 -0.5647 -0.5647 -0.4759 -0.4759 -0.3755 -0.3755 -0.2999 -0.2999 -0.1959 -0.1959 -0.0499 -0.0499 -0.0090 -0.0090 3.7484 3.7484 3.8170 3.8170 3.9337 3.9337 3.9752 3.9752 4.0518 4.0518 4.1079 4.1079 4.7432 4.7432 4.8611 4.8611 4.9171 4.9171 4.9592 4.9592 4.9899 4.9899 5.0476 5.0476 5.0918 5.0918 5.1250 5.1250 5.2894 5.2894 5.3841 5.3841 5.4571 5.4571 5.5244 5.5244 7.9090 7.9090 7.9888 7.9888 8.5767 8.5767 8.5893 8.5893 8.6163 8.6163 8.6392 8.6392 8.6786 8.6786 8.7781 8.7781 8.8759 8.8759 8.8956 8.8956 9.7552 9.7552 9.9168 9.9168 10.0455 10.0455 10.1677 10.1677 10.4452 10.4452 10.5544 10.5544 10.6417 10.6417 10.9486 10.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9980 0.9980 0.9856 0.9856 0.9266 0.9266 0.4123 0.4123 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6488 0.1984 ( 34753 PWs) bands (ev): -13.6131 -13.6131 -13.5507 -13.5507 -13.4705 -13.4705 -13.3726 -13.3726 -13.3051 -13.3051 -13.2575 -13.2575 -13.1764 -13.1764 -13.1181 -13.1181 -9.5894 -9.5894 -9.5458 -9.5458 -9.3891 -9.3891 -9.3639 -9.3639 -9.2540 -9.2540 -9.2255 -9.2255 -2.6352 -2.6352 -2.5780 -2.5780 -2.5089 -2.5089 -2.3876 -2.3876 -2.2921 -2.2921 -2.2262 -2.2262 -2.0938 -2.0938 -1.8892 -1.8892 -1.4353 -1.4353 -1.3101 -1.3101 -1.2236 -1.2236 -1.0869 -1.0869 -1.0006 -1.0006 -0.9340 -0.9340 -0.8285 -0.8285 -0.7384 -0.7384 -0.6774 -0.6774 -0.5751 -0.5751 -0.4826 -0.4826 -0.3677 -0.3677 -0.2874 -0.2874 -0.1938 -0.1938 -0.0762 -0.0762 -0.0019 -0.0019 3.7443 3.7443 3.7965 3.7965 3.9350 3.9350 3.9794 3.9794 4.0550 4.0550 4.1211 4.1211 4.7937 4.7937 4.8171 4.8171 4.8957 4.8957 4.9524 4.9524 4.9855 4.9855 5.0268 5.0268 5.0785 5.0785 5.1569 5.1569 5.2591 5.2591 5.4064 5.4064 5.5006 5.5006 5.5158 5.5158 7.8732 7.8732 7.9890 7.9890 8.5637 8.5637 8.5941 8.5941 8.6330 8.6330 8.6553 8.6553 8.7168 8.7168 8.7760 8.7760 8.8461 8.8461 8.9192 8.9192 9.7454 9.7454 9.9196 9.9196 9.9977 9.9977 10.1738 10.1738 10.4407 10.4407 10.5499 10.5499 10.7685 10.7685 10.8088 10.8088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9971 0.9971 0.9523 0.9523 0.7955 0.7955 0.0404 0.0404 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6488-0.3020 ( 34756 PWs) bands (ev): -13.5945 -13.5945 -13.5628 -13.5628 -13.4759 -13.4759 -13.3758 -13.3758 -13.3164 -13.3164 -13.2433 -13.2433 -13.1927 -13.1927 -13.1026 -13.1026 -9.5821 -9.5821 -9.5516 -9.5516 -9.3907 -9.3907 -9.3618 -9.3618 -9.2647 -9.2647 -9.2164 -9.2164 -2.6625 -2.6625 -2.6032 -2.6032 -2.5327 -2.5327 -2.3715 -2.3715 -2.2590 -2.2590 -2.2045 -2.2045 -2.0432 -2.0432 -1.9488 -1.9488 -1.4397 -1.4397 -1.3366 -1.3366 -1.1976 -1.1976 -1.1054 -1.1054 -1.0427 -1.0427 -0.8748 -0.8748 -0.8072 -0.8072 -0.7128 -0.7128 -0.6430 -0.6430 -0.5338 -0.5338 -0.4787 -0.4787 -0.3862 -0.3862 -0.2837 -0.2837 -0.2189 -0.2189 -0.0983 -0.0983 -0.0416 -0.0416 3.7182 3.7182 3.8346 3.8346 3.9346 3.9346 3.9878 3.9878 4.0627 4.0627 4.0898 4.0898 4.7317 4.7317 4.8609 4.8609 4.8741 4.8741 4.9765 4.9765 5.0003 5.0003 5.0519 5.0519 5.0751 5.0751 5.1716 5.1716 5.1999 5.1999 5.4405 5.4405 5.4697 5.4697 5.5066 5.5066 7.8746 7.8746 8.0005 8.0005 8.5726 8.5726 8.6022 8.6022 8.6191 8.6191 8.6541 8.6541 8.6824 8.6824 8.7885 8.7885 8.8547 8.8547 8.9279 8.9279 9.6455 9.6455 9.9914 9.9914 10.0757 10.0757 10.1946 10.1946 10.4533 10.4533 10.5193 10.5193 10.7991 10.7991 10.8330 10.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9948 0.9948 0.9823 0.9823 0.8092 0.8092 0.3457 0.3457 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3731-0.0585 ( 34752 PWs) bands (ev): -13.6550 -13.6550 -13.5060 -13.5060 -13.4656 -13.4656 -13.3752 -13.3752 -13.3082 -13.3082 -13.2600 -13.2600 -13.1680 -13.1680 -13.1260 -13.1260 -9.5927 -9.5927 -9.5365 -9.5365 -9.3737 -9.3737 -9.3607 -9.3607 -9.2678 -9.2678 -9.2341 -9.2341 -2.6208 -2.6208 -2.5400 -2.5400 -2.4799 -2.4799 -2.4051 -2.4051 -2.2800 -2.2800 -2.2299 -2.2299 -2.1221 -2.1221 -1.8494 -1.8494 -1.4140 -1.4140 -1.2783 -1.2783 -1.2170 -1.2170 -1.1107 -1.1107 -1.0099 -1.0099 -0.9546 -0.9546 -0.8810 -0.8810 -0.7899 -0.7899 -0.6963 -0.6963 -0.5922 -0.5922 -0.5139 -0.5139 -0.4299 -0.4299 -0.3001 -0.3001 -0.1734 -0.1734 -0.0513 -0.0513 0.0139 0.0139 3.7359 3.7359 3.8337 3.8337 3.8913 3.8913 3.9827 3.9827 4.0382 4.0382 4.0800 4.0800 4.8161 4.8161 4.8772 4.8772 4.9164 4.9164 4.9652 4.9652 4.9919 4.9919 5.0810 5.0810 5.1338 5.1338 5.1562 5.1562 5.2785 5.2785 5.3409 5.3409 5.4511 5.4511 5.5307 5.5307 7.8942 7.8942 7.9720 7.9720 8.5658 8.5658 8.6004 8.6004 8.6328 8.6328 8.6599 8.6599 8.7692 8.7692 8.8004 8.8004 8.8343 8.8343 8.9277 8.9277 9.7749 9.7749 9.9231 9.9231 10.1443 10.1443 10.4298 10.4298 10.4930 10.4930 10.6846 10.6846 10.8361 10.8361 10.9693 10.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9954 0.9954 0.9528 0.9528 0.7344 0.7344 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3731 0.1917 ( 34749 PWs) bands (ev): -13.6456 -13.6456 -13.5227 -13.5227 -13.4547 -13.4547 -13.3673 -13.3673 -13.3337 -13.3337 -13.2593 -13.2593 -13.1492 -13.1492 -13.1316 -13.1316 -9.5721 -9.5721 -9.5559 -9.5559 -9.3817 -9.3817 -9.3555 -9.3555 -9.2651 -9.2651 -9.2347 -9.2347 -2.6213 -2.6213 -2.5608 -2.5608 -2.4814 -2.4814 -2.4263 -2.4263 -2.2870 -2.2870 -2.1768 -2.1768 -2.1045 -2.1045 -1.8731 -1.8731 -1.3974 -1.3974 -1.3530 -1.3530 -1.2240 -1.2240 -1.1151 -1.1151 -1.0332 -1.0332 -0.9269 -0.9269 -0.8280 -0.8280 -0.7764 -0.7764 -0.6976 -0.6976 -0.5585 -0.5585 -0.5151 -0.5151 -0.3838 -0.3838 -0.2937 -0.2937 -0.1988 -0.1988 -0.0665 -0.0665 -0.0174 -0.0174 3.7542 3.7542 3.7899 3.7899 3.8947 3.8947 3.9843 3.9843 4.0444 4.0444 4.0847 4.0847 4.7775 4.7775 4.8954 4.8954 4.9215 4.9215 4.9709 4.9709 5.0003 5.0003 5.0566 5.0566 5.1454 5.1454 5.1583 5.1583 5.2346 5.2346 5.3871 5.3871 5.4705 5.4705 5.5156 5.5156 7.8962 7.8962 7.9591 7.9591 8.5805 8.5805 8.5933 8.5933 8.6226 8.6226 8.6479 8.6479 8.7684 8.7684 8.7988 8.7988 8.8852 8.8852 8.9221 8.9221 9.7699 9.7699 9.9423 9.9423 10.0182 10.0182 10.3048 10.3048 10.5571 10.5571 10.6807 10.6807 10.9318 10.9318 11.1252 11.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9973 0.9973 0.9773 0.9773 0.8695 0.8695 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3731-0.3087 ( 34748 PWs) bands (ev): -13.6287 -13.6287 -13.5300 -13.5300 -13.4726 -13.4726 -13.3786 -13.3786 -13.3307 -13.3307 -13.2422 -13.2422 -13.1591 -13.1591 -13.1220 -13.1220 -9.5880 -9.5880 -9.5368 -9.5368 -9.3848 -9.3848 -9.3529 -9.3529 -9.2708 -9.2708 -9.2314 -9.2314 -2.6278 -2.6278 -2.5915 -2.5915 -2.5124 -2.5124 -2.3982 -2.3982 -2.2892 -2.2892 -2.1720 -2.1720 -2.0272 -2.0272 -1.9125 -1.9125 -1.4205 -1.4205 -1.3718 -1.3718 -1.2210 -1.2210 -1.1364 -1.1364 -0.9948 -0.9948 -0.9064 -0.9064 -0.8569 -0.8569 -0.7111 -0.7111 -0.6669 -0.6669 -0.5702 -0.5702 -0.5080 -0.5080 -0.4108 -0.4108 -0.2618 -0.2618 -0.1953 -0.1953 -0.1432 -0.1432 -0.0040 -0.0040 3.7173 3.7173 3.8166 3.8166 3.9432 3.9432 3.9584 3.9584 4.0335 4.0335 4.0812 4.0812 4.7747 4.7747 4.8764 4.8764 4.9330 4.9330 4.9451 4.9451 4.9719 4.9719 5.0968 5.0968 5.1272 5.1272 5.1952 5.1952 5.2222 5.2222 5.3837 5.3837 5.4628 5.4628 5.5151 5.5151 7.8898 7.8898 7.9756 7.9756 8.5630 8.5630 8.6115 8.6115 8.6282 8.6282 8.6597 8.6597 8.7708 8.7708 8.8071 8.8071 8.8474 8.8474 8.9369 8.9369 9.7768 9.7768 9.9417 9.9417 10.1128 10.1128 10.3210 10.3210 10.5080 10.5080 10.6959 10.6959 10.8509 10.8509 10.9749 10.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9898 0.9898 0.9660 0.9660 0.7366 0.7366 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1947-0.1305 ( 34752 PWs) bands (ev): -13.6576 -13.6576 -13.5145 -13.5145 -13.4456 -13.4456 -13.3528 -13.3528 -13.3459 -13.3459 -13.2715 -13.2715 -13.1700 -13.1700 -13.1044 -13.1044 -9.5919 -9.5919 -9.5520 -9.5520 -9.3587 -9.3587 -9.3414 -9.3414 -9.2684 -9.2684 -9.2543 -9.2543 -2.6499 -2.6499 -2.5471 -2.5471 -2.4950 -2.4950 -2.4632 -2.4632 -2.2815 -2.2815 -2.1827 -2.1827 -2.1045 -2.1045 -1.8621 -1.8621 -1.4265 -1.4265 -1.3272 -1.3272 -1.2135 -1.2135 -1.1420 -1.1420 -0.9854 -0.9854 -0.9364 -0.9364 -0.8491 -0.8491 -0.7446 -0.7446 -0.6657 -0.6657 -0.5860 -0.5860 -0.4785 -0.4785 -0.3997 -0.3997 -0.2939 -0.2939 -0.1721 -0.1721 -0.0445 -0.0445 -0.0213 -0.0213 3.7248 3.7248 3.8561 3.8561 3.9263 3.9263 3.9960 3.9960 4.0412 4.0412 4.0584 4.0584 4.7225 4.7225 4.8427 4.8427 4.9513 4.9513 4.9720 4.9720 5.0136 5.0136 5.0678 5.0678 5.1419 5.1419 5.1861 5.1861 5.2342 5.2342 5.3225 5.3225 5.4588 5.4588 5.5325 5.5325 7.9025 7.9025 7.9930 7.9930 8.5521 8.5521 8.5862 8.5862 8.6179 8.6179 8.6479 8.6479 8.6695 8.6695 8.8349 8.8349 8.8563 8.8563 8.9387 8.9387 9.9073 9.9073 9.9687 9.9687 10.0723 10.0723 10.4057 10.4057 10.4906 10.4906 10.6747 10.6747 10.7600 10.7600 10.9581 10.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.9838 0.9838 0.8695 0.8695 0.5770 0.5770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1947 0.1197 ( 34740 PWs) bands (ev): -13.6640 -13.6640 -13.4888 -13.4888 -13.4558 -13.4558 -13.3618 -13.3618 -13.3488 -13.3488 -13.2745 -13.2745 -13.1605 -13.1605 -13.1084 -13.1084 -9.5821 -9.5821 -9.5591 -9.5591 -9.3720 -9.3720 -9.3317 -9.3317 -9.2697 -9.2697 -9.2519 -9.2519 -2.6537 -2.6537 -2.5417 -2.5417 -2.5120 -2.5120 -2.4072 -2.4072 -2.3060 -2.3060 -2.1752 -2.1752 -2.1349 -2.1349 -1.8592 -1.8592 -1.4293 -1.4293 -1.3231 -1.3231 -1.2337 -1.2337 -1.1400 -1.1400 -0.9896 -0.9896 -0.9106 -0.9106 -0.8414 -0.8414 -0.7797 -0.7797 -0.6791 -0.6791 -0.5501 -0.5501 -0.5113 -0.5113 -0.3909 -0.3909 -0.2569 -0.2569 -0.1753 -0.1753 -0.0543 -0.0543 -0.0121 -0.0121 3.7532 3.7532 3.8143 3.8143 3.9108 3.9108 4.0163 4.0163 4.0426 4.0426 4.0546 4.0546 4.7494 4.7494 4.8484 4.8484 4.9352 4.9352 4.9621 4.9621 4.9907 4.9907 5.0337 5.0337 5.1289 5.1289 5.2044 5.2044 5.2716 5.2716 5.3546 5.3546 5.4568 5.4568 5.5309 5.5309 7.9069 7.9069 7.9892 7.9892 8.5632 8.5632 8.5874 8.5874 8.6216 8.6216 8.6498 8.6498 8.6984 8.6984 8.8122 8.8122 8.8552 8.8552 8.9031 8.9031 9.8535 9.8535 9.9480 9.9480 10.0418 10.0418 10.3670 10.3670 10.4179 10.4179 10.6065 10.6065 10.8831 10.8831 10.9876 10.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9983 0.9983 0.9789 0.9789 0.8534 0.8534 0.1399 0.1399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1947-0.3807 ( 34751 PWs) bands (ev): -13.6449 -13.6449 -13.5300 -13.5300 -13.4421 -13.4421 -13.3748 -13.3748 -13.3415 -13.3415 -13.2603 -13.2603 -13.1525 -13.1525 -13.1163 -13.1163 -9.5795 -9.5795 -9.5605 -9.5605 -9.3732 -9.3732 -9.3312 -9.3312 -9.2707 -9.2707 -9.2516 -9.2516 -2.6508 -2.6508 -2.5539 -2.5539 -2.5179 -2.5179 -2.4476 -2.4476 -2.3299 -2.3299 -2.1168 -2.1168 -2.0461 -2.0461 -1.9319 -1.9319 -1.3987 -1.3987 -1.3488 -1.3488 -1.2334 -1.2334 -1.1774 -1.1774 -0.9875 -0.9875 -0.8661 -0.8661 -0.8356 -0.8356 -0.7441 -0.7441 -0.6727 -0.6727 -0.5642 -0.5642 -0.5121 -0.5121 -0.4268 -0.4268 -0.2550 -0.2550 -0.1782 -0.1782 -0.0683 -0.0683 -0.0007 -0.0007 3.7366 3.7366 3.8221 3.8221 3.9432 3.9432 3.9921 3.9921 4.0328 4.0328 4.0596 4.0596 4.7377 4.7377 4.8410 4.8410 4.9087 4.9087 4.9844 4.9844 5.0302 5.0302 5.0548 5.0548 5.1503 5.1503 5.2043 5.2043 5.2398 5.2398 5.3350 5.3350 5.4447 5.4447 5.5218 5.5218 7.9083 7.9083 7.9887 7.9887 8.5473 8.5473 8.6091 8.6091 8.6262 8.6262 8.6501 8.6501 8.7140 8.7140 8.8003 8.8003 8.8547 8.8547 8.8963 8.8963 9.9054 9.9054 9.9332 9.9332 10.0631 10.0631 10.4099 10.4099 10.4715 10.4715 10.5405 10.5405 10.7131 10.7131 10.9671 10.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9914 0.9914 0.9704 0.9704 0.8501 0.8501 0.0494 0.0494 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0810-0.1372 ( 34753 PWs) bands (ev): -13.6684 -13.6684 -13.5364 -13.5364 -13.4576 -13.4576 -13.3330 -13.3330 -13.3069 -13.3069 -13.2610 -13.2610 -13.2116 -13.2116 -13.0811 -13.0811 -9.5864 -9.5864 -9.5508 -9.5508 -9.3770 -9.3770 -9.3543 -9.3543 -9.2723 -9.2723 -9.2326 -9.2326 -2.7189 -2.7189 -2.6283 -2.6283 -2.5064 -2.5064 -2.4247 -2.4247 -2.3035 -2.3035 -2.2402 -2.2402 -2.1991 -2.1991 -1.8130 -1.8130 -1.4611 -1.4611 -1.3287 -1.3287 -1.2128 -1.2128 -1.1401 -1.1401 -1.0488 -1.0488 -0.8996 -0.8996 -0.8187 -0.8187 -0.7307 -0.7307 -0.5706 -0.5706 -0.4941 -0.4941 -0.3933 -0.3933 -0.3299 -0.3299 -0.2382 -0.2382 -0.1462 -0.1462 -0.0311 -0.0311 0.0384 0.0384 3.7606 3.7606 3.8371 3.8371 3.9541 3.9541 4.0089 4.0089 4.0396 4.0396 4.1009 4.1009 4.6865 4.6865 4.8331 4.8331 4.8762 4.8762 4.9455 4.9455 4.9772 4.9772 5.0025 5.0025 5.0716 5.0716 5.1268 5.1268 5.2417 5.2417 5.4006 5.4006 5.5081 5.5081 5.5419 5.5419 7.8617 7.8617 8.0172 8.0172 8.5505 8.5505 8.5715 8.5715 8.6066 8.6066 8.6364 8.6364 8.6661 8.6661 8.7775 8.7775 8.8040 8.8040 8.8906 8.8906 9.6515 9.6515 9.8496 9.8496 9.9526 9.9526 10.0765 10.0765 10.3822 10.3822 10.5407 10.5407 10.6430 10.6430 10.8699 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9928 0.9928 0.9395 0.9395 0.6364 0.6364 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0810 0.1130 ( 34746 PWs) bands (ev): -13.6737 -13.6737 -13.5207 -13.5207 -13.4602 -13.4602 -13.3292 -13.3292 -13.3271 -13.3271 -13.2702 -13.2702 -13.1886 -13.1886 -13.0864 -13.0864 -9.5846 -9.5846 -9.5512 -9.5512 -9.3849 -9.3849 -9.3503 -9.3503 -9.2635 -9.2635 -9.2386 -9.2386 -2.7235 -2.7235 -2.6052 -2.6052 -2.5045 -2.5045 -2.4343 -2.4343 -2.3108 -2.3108 -2.2560 -2.2560 -2.1737 -2.1737 -1.8174 -1.8174 -1.4810 -1.4810 -1.3189 -1.3189 -1.2542 -1.2542 -1.1072 -1.1072 -1.0239 -1.0239 -0.9161 -0.9161 -0.8023 -0.8023 -0.7538 -0.7538 -0.6047 -0.6047 -0.5049 -0.5049 -0.4191 -0.4191 -0.3093 -0.3093 -0.2214 -0.2214 -0.1093 -0.1093 -0.0215 -0.0215 0.0385 0.0385 3.7143 3.7143 3.8681 3.8681 3.9270 3.9270 4.0400 4.0400 4.0588 4.0588 4.0912 4.0912 4.7050 4.7050 4.7872 4.7872 4.8806 4.8806 4.9214 4.9214 4.9926 4.9926 5.0088 5.0088 5.0779 5.0779 5.1327 5.1327 5.2569 5.2569 5.4078 5.4078 5.5020 5.5020 5.5641 5.5641 7.8399 7.8399 8.0194 8.0194 8.5039 8.5039 8.5689 8.5689 8.6038 8.6038 8.6434 8.6434 8.6744 8.6744 8.7758 8.7758 8.8200 8.8200 8.9241 8.9241 9.6140 9.6140 9.8338 9.8338 9.9718 9.9718 10.0603 10.0603 10.4421 10.4421 10.4608 10.4608 10.7056 10.7056 10.8168 10.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9942 0.9942 0.9027 0.9027 0.4872 0.4872 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0810-0.3874 ( 34763 PWs) bands (ev): -13.6467 -13.6467 -13.5618 -13.5618 -13.4635 -13.4635 -13.3362 -13.3362 -13.3083 -13.3083 -13.2708 -13.2708 -13.1738 -13.1738 -13.0949 -13.0949 -9.5687 -9.5687 -9.5646 -9.5646 -9.3886 -9.3886 -9.3459 -9.3459 -9.2731 -9.2731 -9.2325 -9.2325 -2.7085 -2.7085 -2.6415 -2.6415 -2.5338 -2.5338 -2.4600 -2.4600 -2.3065 -2.3065 -2.2516 -2.2516 -2.0369 -2.0369 -1.8999 -1.8999 -1.4235 -1.4235 -1.3434 -1.3434 -1.2899 -1.2899 -1.1231 -1.1231 -0.9859 -0.9859 -0.8717 -0.8717 -0.7957 -0.7957 -0.7131 -0.7131 -0.6466 -0.6466 -0.5303 -0.5303 -0.4352 -0.4352 -0.3411 -0.3411 -0.1995 -0.1995 -0.1083 -0.1083 -0.0317 -0.0317 0.0415 0.0415 3.7515 3.7515 3.8288 3.8288 3.9566 3.9566 4.0216 4.0216 4.0427 4.0427 4.0832 4.0832 4.7622 4.7622 4.8192 4.8192 4.8479 4.8479 4.9116 4.9116 4.9764 4.9764 4.9967 4.9967 5.0632 5.0632 5.1503 5.1503 5.3322 5.3322 5.3698 5.3698 5.4727 5.4727 5.5292 5.5292 7.8500 7.8500 8.0124 8.0124 8.5412 8.5412 8.5705 8.5705 8.6240 8.6240 8.6468 8.6468 8.7156 8.7156 8.7352 8.7352 8.8195 8.8195 8.8658 8.8658 9.7596 9.7596 9.8076 9.8076 9.8823 9.8823 10.1582 10.1582 10.2363 10.2363 10.3809 10.3809 10.6200 10.6200 10.8375 10.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9747 0.9747 0.8788 0.8788 0.0440 0.0440 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7461-0.1170 ( 34722 PWs) bands (ev): -13.6143 -13.6143 -13.5790 -13.5790 -13.4498 -13.4498 -13.3489 -13.3489 -13.2990 -13.2990 -13.2516 -13.2516 -13.2314 -13.2314 -13.0856 -13.0856 -9.5849 -9.5849 -9.5673 -9.5673 -9.3826 -9.3826 -9.3575 -9.3575 -9.2681 -9.2681 -9.2136 -9.2136 -2.6955 -2.6955 -2.6692 -2.6692 -2.4561 -2.4561 -2.3684 -2.3684 -2.3243 -2.3243 -2.2578 -2.2578 -2.1646 -2.1646 -1.8979 -1.8979 -1.4130 -1.4130 -1.2973 -1.2973 -1.2384 -1.2384 -1.1378 -1.1378 -1.0295 -1.0295 -0.8771 -0.8771 -0.7924 -0.7924 -0.7277 -0.7277 -0.6806 -0.6806 -0.4773 -0.4773 -0.4047 -0.4047 -0.3308 -0.3308 -0.2191 -0.2191 -0.1354 -0.1354 -0.0602 -0.0602 0.0363 0.0363 3.7760 3.7760 3.8179 3.8179 3.9740 3.9740 4.0061 4.0061 4.0468 4.0468 4.1216 4.1216 4.7260 4.7260 4.7933 4.7933 4.8566 4.8566 4.8878 4.8878 4.9657 4.9657 5.0036 5.0036 5.0222 5.0222 5.1331 5.1331 5.2857 5.2857 5.4407 5.4407 5.4782 5.4782 5.5145 5.5145 7.8685 7.8685 8.0319 8.0319 8.5333 8.5333 8.5667 8.5667 8.6030 8.6030 8.6419 8.6419 8.6819 8.6819 8.7111 8.7111 8.8170 8.8170 8.8544 8.8544 9.6169 9.6169 9.7627 9.7627 9.8800 9.8800 10.1894 10.1894 10.2979 10.2979 10.4089 10.4089 10.6486 10.6486 10.7499 10.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9945 0.9945 0.9118 0.9118 0.3548 0.3548 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7461 0.1332 ( 34792 PWs) bands (ev): -13.6192 -13.6192 -13.5706 -13.5706 -13.4495 -13.4495 -13.3400 -13.3400 -13.3079 -13.3079 -13.2937 -13.2937 -13.1816 -13.1816 -13.0970 -13.0970 -9.5917 -9.5917 -9.5586 -9.5586 -9.3907 -9.3907 -9.3540 -9.3540 -9.2575 -9.2575 -9.2215 -9.2215 -2.6958 -2.6958 -2.6450 -2.6450 -2.5085 -2.5085 -2.3704 -2.3704 -2.3112 -2.3112 -2.2239 -2.2239 -2.1571 -2.1571 -1.9027 -1.9027 -1.4321 -1.4321 -1.3366 -1.3366 -1.2291 -1.2291 -1.1064 -1.1064 -0.9872 -0.9872 -0.8863 -0.8863 -0.7909 -0.7909 -0.7471 -0.7471 -0.6939 -0.6939 -0.5438 -0.5438 -0.4283 -0.4283 -0.3601 -0.3601 -0.1672 -0.1672 -0.0857 -0.0857 -0.0302 -0.0302 0.0229 0.0229 3.7017 3.7017 3.8685 3.8685 3.9492 3.9492 4.0384 4.0384 4.0647 4.0647 4.1178 4.1178 4.7876 4.7876 4.8153 4.8153 4.8329 4.8329 4.8773 4.8773 4.9297 4.9297 4.9499 4.9499 5.0390 5.0390 5.1540 5.1540 5.3376 5.3376 5.4036 5.4036 5.4930 5.4930 5.5232 5.5232 7.8257 7.8257 8.0268 8.0268 8.4966 8.4966 8.5759 8.5759 8.6015 8.6015 8.6525 8.6525 8.6752 8.6752 8.7478 8.7478 8.7998 8.7998 8.9059 8.9059 9.6657 9.6657 9.7500 9.7500 9.9025 9.9025 10.0089 10.0089 10.2671 10.2671 10.3937 10.3937 10.6081 10.6081 10.8686 10.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9951 0.9951 0.8265 0.8265 0.4726 0.4726 0.0043 0.0043 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7461-0.3672 ( 34763 PWs) bands (ev): -13.6003 -13.6003 -13.5856 -13.5856 -13.4598 -13.4598 -13.3289 -13.3289 -13.3161 -13.3161 -13.2883 -13.2883 -13.1928 -13.1928 -13.0877 -13.0877 -9.5835 -9.5835 -9.5666 -9.5666 -9.3898 -9.3898 -9.3549 -9.3549 -9.2604 -9.2604 -9.2185 -9.2185 -2.7176 -2.7176 -2.6424 -2.6424 -2.5200 -2.5200 -2.3865 -2.3865 -2.3071 -2.3071 -2.1995 -2.1995 -2.1140 -2.1140 -1.9354 -1.9354 -1.4617 -1.4617 -1.2841 -1.2841 -1.2482 -1.2482 -1.1167 -1.1167 -1.0179 -1.0179 -0.8288 -0.8288 -0.7930 -0.7930 -0.7476 -0.7476 -0.6842 -0.6842 -0.5217 -0.5217 -0.4411 -0.4411 -0.3200 -0.3200 -0.1842 -0.1842 -0.1048 -0.1048 -0.0422 -0.0422 0.0046 0.0046 3.6962 3.6962 3.8893 3.8893 3.9507 3.9507 4.0431 4.0431 4.0688 4.0688 4.0960 4.0960 4.7253 4.7253 4.8101 4.8101 4.8281 4.8281 4.9032 4.9032 4.9583 4.9583 4.9949 4.9949 5.0605 5.0605 5.1032 5.1032 5.2891 5.2891 5.4458 5.4458 5.4761 5.4761 5.5218 5.5218 7.8243 7.8243 8.0372 8.0372 8.4957 8.4957 8.5769 8.5769 8.6061 8.6061 8.6544 8.6544 8.6682 8.6682 8.7502 8.7502 8.7946 8.7946 8.9108 8.9108 9.5581 9.5581 9.8181 9.8181 9.8910 9.8910 10.0695 10.0695 10.3066 10.3066 10.4154 10.4154 10.5622 10.5622 10.8933 10.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9931 0.9931 0.8058 0.8058 0.6006 0.6006 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4704-0.1237 ( 34757 PWs) bands (ev): -13.6166 -13.6166 -13.5296 -13.5296 -13.4585 -13.4585 -13.3739 -13.3739 -13.3252 -13.3252 -13.2612 -13.2612 -13.2011 -13.2011 -13.0999 -13.0999 -9.5897 -9.5897 -9.5697 -9.5697 -9.3639 -9.3639 -9.3444 -9.3444 -9.2694 -9.2694 -9.2301 -9.2301 -2.6429 -2.6429 -2.5732 -2.5732 -2.4720 -2.4720 -2.3950 -2.3950 -2.2524 -2.2524 -2.2202 -2.2202 -2.0680 -2.0680 -1.9725 -1.9725 -1.3686 -1.3686 -1.2975 -1.2975 -1.2252 -1.2252 -1.1154 -1.1154 -1.0662 -1.0662 -0.9089 -0.9089 -0.7985 -0.7985 -0.7308 -0.7308 -0.6541 -0.6541 -0.5611 -0.5611 -0.5000 -0.5000 -0.4124 -0.4124 -0.3135 -0.3135 -0.1864 -0.1864 -0.1136 -0.1136 -0.0098 -0.0098 3.7285 3.7285 3.8469 3.8469 3.9202 3.9202 4.0195 4.0195 4.0497 4.0497 4.0791 4.0791 4.7313 4.7313 4.8685 4.8685 4.9049 4.9049 4.9603 4.9603 5.0148 5.0148 5.0602 5.0602 5.0999 5.0999 5.1100 5.1100 5.2686 5.2686 5.3931 5.3931 5.4364 5.4364 5.5038 5.5038 7.9141 7.9141 7.9941 7.9941 8.5798 8.5798 8.6034 8.6034 8.6228 8.6228 8.6467 8.6467 8.6838 8.6838 8.7975 8.7975 8.8154 8.8154 8.8916 8.8916 9.6702 9.6702 10.0617 10.0617 10.0977 10.0977 10.2753 10.2753 10.4386 10.4386 10.4900 10.4900 10.7199 10.7199 10.9558 10.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9943 0.9943 0.9769 0.9769 0.8797 0.8797 0.3229 0.3229 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4704 0.1265 ( 34746 PWs) bands (ev): -13.6197 -13.6197 -13.5250 -13.5250 -13.4506 -13.4506 -13.3769 -13.3769 -13.3287 -13.3287 -13.2857 -13.2857 -13.1660 -13.1660 -13.1134 -13.1134 -9.5839 -9.5839 -9.5726 -9.5726 -9.3767 -9.3767 -9.3359 -9.3359 -9.2628 -9.2628 -9.2351 -9.2351 -2.6323 -2.6323 -2.5632 -2.5632 -2.4822 -2.4822 -2.4345 -2.4345 -2.2423 -2.2423 -2.1458 -2.1458 -2.0924 -2.0924 -2.0005 -2.0005 -1.3724 -1.3724 -1.3320 -1.3320 -1.2281 -1.2281 -1.1079 -1.1079 -0.9857 -0.9857 -0.9114 -0.9114 -0.8164 -0.8164 -0.7506 -0.7506 -0.6898 -0.6898 -0.6028 -0.6028 -0.5153 -0.5153 -0.3676 -0.3676 -0.2723 -0.2723 -0.2053 -0.2053 -0.1024 -0.1024 -0.0020 -0.0020 3.7561 3.7561 3.7790 3.7790 3.9512 3.9512 4.0030 4.0030 4.0575 4.0575 4.0851 4.0851 4.7710 4.7710 4.8530 4.8530 4.8944 4.8944 4.9380 4.9380 5.0117 5.0117 5.0466 5.0466 5.0805 5.0805 5.1558 5.1558 5.2786 5.2786 5.4069 5.4069 5.4559 5.4559 5.4949 5.4949 7.9084 7.9084 7.9772 7.9772 8.5625 8.5625 8.5898 8.5898 8.6380 8.6380 8.6497 8.6497 8.7443 8.7443 8.7620 8.7620 8.8332 8.8332 8.8739 8.8739 9.7997 9.7997 9.8340 9.8340 10.0087 10.0087 10.2468 10.2468 10.4470 10.4470 10.5487 10.5487 10.7622 10.7622 10.8801 10.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9979 0.9979 0.9325 0.9325 0.8540 0.8540 0.0055 0.0055 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4704-0.3739 ( 34740 PWs) bands (ev): -13.6223 -13.6223 -13.5141 -13.5141 -13.4488 -13.4488 -13.3743 -13.3743 -13.3561 -13.3561 -13.2664 -13.2664 -13.1872 -13.1872 -13.0968 -13.0968 -9.5900 -9.5900 -9.5668 -9.5668 -9.3756 -9.3756 -9.3377 -9.3377 -9.2607 -9.2607 -9.2357 -9.2357 -2.6589 -2.6589 -2.5538 -2.5538 -2.4927 -2.4927 -2.4002 -2.4002 -2.2538 -2.2538 -2.1802 -2.1802 -2.0887 -2.0887 -1.9606 -1.9606 -1.4095 -1.4095 -1.3344 -1.3344 -1.2312 -1.2312 -1.0929 -1.0929 -1.0348 -1.0348 -0.9028 -0.9028 -0.8046 -0.8046 -0.7455 -0.7455 -0.6266 -0.6266 -0.5487 -0.5487 -0.5053 -0.5053 -0.4047 -0.4047 -0.2617 -0.2617 -0.1897 -0.1897 -0.1106 -0.1106 -0.0568 -0.0568 3.6951 3.6951 3.8344 3.8344 3.9547 3.9547 4.0122 4.0122 4.0625 4.0625 4.0803 4.0803 4.7435 4.7435 4.8425 4.8425 4.8850 4.8850 4.9536 4.9536 5.0032 5.0032 5.0747 5.0747 5.1016 5.1016 5.1559 5.1559 5.2033 5.2033 5.4114 5.4114 5.4605 5.4605 5.5221 5.5221 7.8955 7.8955 7.9933 7.9933 8.5609 8.5609 8.5887 8.5887 8.6244 8.6244 8.6501 8.6501 8.6919 8.6919 8.7974 8.7974 8.8115 8.8115 8.9341 8.9341 9.6397 9.6397 9.9165 9.9165 10.0693 10.0693 10.2370 10.2370 10.5107 10.5107 10.6465 10.6465 10.8560 10.8560 10.9415 10.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9981 0.9981 0.9741 0.9741 0.8501 0.8501 0.2081 0.2081 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6737 ev ! total energy = -632.64993589 Ry Harris-Foulkes estimate = -632.64993590 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.77049762 Ry hartree contribution = 159.42077104 Ry xc contribution = -156.69724444 Ry ewald contribution = -458.60120084 Ry smearing contrib. (-TS) = -0.00176402 Ry convergence has been achieved in 28 iterations Writing output data file Cs4FeO3.save init_run : 15.35s CPU 15.62s WALL ( 1 calls) electrons : 1336.86s CPU 1375.69s WALL ( 1 calls) Called by init_run: wfcinit : 13.98s CPU 14.13s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 1167.22s CPU 1202.88s WALL ( 28 calls) sum_band : 146.05s CPU 148.14s WALL ( 28 calls) v_of_rho : 0.34s CPU 0.33s WALL ( 29 calls) v_h : 0.04s CPU 0.03s WALL ( 29 calls) v_xc : 0.30s CPU 0.30s WALL ( 29 calls) newd : 23.14s CPU 24.21s WALL ( 29 calls) mix_rho : 0.40s CPU 0.42s WALL ( 28 calls) Called by c_bands: init_us_2 : 5.98s CPU 5.99s WALL ( 1767 calls) cegterg : 1042.82s CPU 1065.82s WALL ( 868 calls) Called by sum_band: sum_band:bec : 3.63s CPU 3.65s WALL ( 868 calls) addusdens : 1.79s CPU 2.65s WALL ( 28 calls) Called by *egterg: h_psi : 754.64s CPU 761.80s WALL ( 3704 calls) s_psi : 58.92s CPU 58.91s WALL ( 3704 calls) g_psi : 1.09s CPU 1.17s WALL ( 2805 calls) cdiaghg : 117.90s CPU 118.34s WALL ( 3673 calls) cegterg:over : 45.82s CPU 45.73s WALL ( 2805 calls) cegterg:upda : 37.24s CPU 37.25s WALL ( 2805 calls) cegterg:last : 15.08s CPU 15.01s WALL ( 868 calls) cdiaghg:chol : 5.48s CPU 5.67s WALL ( 3673 calls) cdiaghg:inve : 4.43s CPU 4.42s WALL ( 3673 calls) cdiaghg:para : 8.68s CPU 8.78s WALL ( 7346 calls) Called by h_psi: h_psi:vloc : 544.60s CPU 550.52s WALL ( 3704 calls) h_psi:vnl : 206.75s CPU 208.02s WALL ( 3704 calls) add_vuspsi : 97.21s CPU 98.41s WALL ( 3704 calls) General routines calbec : 140.54s CPU 140.63s WALL ( 4572 calls) fft : 0.89s CPU 0.92s WALL ( 883 calls) ffts : 0.23s CPU 0.21s WALL ( 228 calls) fftw : 616.49s CPU 623.04s WALL ( 1506764 calls) interpolate : 0.44s CPU 0.44s WALL ( 228 calls) Parallel routines fft_scatter : 302.03s CPU 304.90s WALL ( 1507875 calls) PWSCF : 22m56.84s CPU 23m41.72s WALL This run was terminated on: 14:55:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=